Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29100
Common Name:	Delta-tocotrienol
Systematic Name:	2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
RefMet Name:	delta-Tocotrienol
Synonyms:	delta-tocotrienol [PubChem Synonyms]
Exact Mass:	396.3028 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H40O2
InChIKey:	ODADKLYLWWCHNB-LDYBVBFYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin E [PR0202]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2cc(cc(C)c2O1)O)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282350
LIPID MAPS ID:	LMPR02020056
CHEBI ID:	33276
HMDB ID:	HMDB0030008
KEGG ID:	C14156
Natural Products Atlas ID:	NP019103
NP-MRD ID(NMR):	NP0014309
Marine Natural Products DB:	CMNPD231
Plant Metabolite Hub(Pmhub):	MS000010031

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y